NIST 05 Mass Spectral Library Software-available June 2005

Kore is a licensed re-seller of the widely used and highly respected NIST mass spectral library of electron impact (EI) ionisation spectra. The package includes a powerful software program that provides a variety of search modes for interrogating the library of compounds.

System Requirements

PC with hard disk having at least 320 MB of available space and CD-ROM required. The software will run on the following Microsoft® operating systems:

Windows®:95
Windows®:98
Windows NT®: 4.0
Windows®: Me
Windows®: 2000
Windows®: XP.

New database users Price: £1000.
Update from older version Price: £600

This includes MS library, Search Program v2.0d, MS Interpreter and AMDIS V2.62, Kovats retention index and MS/MS spectral library.

Details on the new NIST 05 Mass Spectral Library

This database is the product of a multiyear, comprehensive evaluation and expansion of the world's most widely used mass spectral reference library. In addition to an expanded EI spectral library and updated software a Kovats retention index library and MS/MS spectral library are completely new additions.

We recommend this software package as an option with our MS-200 portable mass spectrometer when the instrument is being used frequently for the analysis and identification of unknown compounds. However, the NIST package is a powerful, stand-alone tool for anyone working with EI mass spectrometry. The latest version has been expanded, both in terms of data in the library and also the number of features in the software package accompanying the database.

Library of Electron Ionisation spectra

NIST 05 contains 190,825 mass spectra of 163,198 different chemical compounds mostly with their chemical structures. Previously NIST 02 contained 174,948 mass spectra and 147,198 unique compounds. The new spectra were selected from existing mass spectral collections or were measured to expand the number of compounds covered in particular groups. Experienced mass spectroscopists have critically examined each spectrum. The consistency of naming and structure representations of many compounds has been improved, including the resolution of structural ambiguities from different forms of the same compound.

Library of Kovats Retention Index Values

This is a new addition comprising 121,112 Kovats retention indices for 25,893 compounds on non-polar columns, including many of the most commonly found compounds. The literature source and measurement conditions are annotated. The main expected use of these Kovats retention indices will be to confirm compound identification by mass spectra matching

MS/MS Spectra

NIST 05 includes another new addition, a database of 5,191 MS/MS spectra of 1,943 different ions (1671 positive ions and 341 negative ions), measured on a range of instruments, including ion traps and triple quadrupole mass spectrometers. The library is intended as a "starter" set for users as reproducible, library searchable MS/MS spectra can be obtained on modern mass spectrometers. Spectrum variations between the different instrument types are documented by NIST. While collision energy is an important variable, the spectra vary in a comprehensible manner depending on instrument type and conditions.

MS search software

NIST 05 uses version (d) of the well-tested version 2.0 search software, which includes structure searching. One of the new features in this program is:

Structure searching: The program will find all chemical structures similar to the structure of the search spectrum. The searching can be done using structural data from the NIST MS database, from the user database, or from a structure drawn in most chemical drawing packages. A structure can be exported to a number of chemical drawing packages. Users can maintain their own libraries and add their own chemical structures.

MS Deconvolution and Interpretation tools

These include the latest version of an Automated Mass Spectral Deconvolution and Identification System (AMDIS ) and MS Interpreter, a new structure-spectrum analysis tool. AMDIS is now version 2.62 and allows the user to extract pure component spectra from complex GC/MS or LC/MS data files and search against specialized libraries or NIST 02. This was developed using tens of thousands of data files used for verifying the Chemical Weapons Convention.

MS Interpreter

Allows the user to examine neutral losses, isotope patterns and possible chemical formulae along with computer-assisted chemical structure/spectral analysis.

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Last updated: Wednesday, September 07, 2005, 14:19